CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186186_p0 (2528013)

Formula C₁₇H₃₅NO₆

MW 349.47

InChIKey OJZIBLPPMMRULX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 17

Unbranched_Chain 12

Chiral_Centers 5

ONatoms 7

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 0.09

logP -0.0776

PSA 122.41

MR 91.4527

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.08755

PM7_Total_Energy_ev -4519.12141

PM7_Electronic_Energy_ev -34505.19801

PM7_Dipole_Debye 6.481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev 1.816

PM7_COSMO_Area_square_ang 409.29

PM7_COSMO_Volue_cubic_ang 456.47

PM7_Electron_Affinity_ev -1.816

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 10.751

PM7_Global_Hardness_ev 5.3755

PM7_Global_Softness_ev 0.18602920658543393

PM7_Chemical_Potential_ev -3.5595

PM7_Electronigativity_ev 3.5595

PM7_Back_Donation_Energy_ev -1.343875

PM7_Electrophilicity_ev 1.1784987675565064

OPENEYE_Name (1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-(9-methoxynonylamino)cyclohexane-1,2,3,4-tetrol

SMILES C1C(C(C(C(C1(CO)O)O)O)O)NCCCCCCCCCOC

Canonical_SMILES COCCCCCCCCCN[C@H]1C[C@](O)(CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C17H35NO6/c1-24-10-8-6-4-2-3-5-7-9-18-13-11-17(23,12-19)16(22)15(21)14(13)20/h13-16,18-23H,2-12H2,1H3

InChI_3D 1S/C17H35NO6/c1-24-10-8-6-4-2-3-5-7-9-18-13-11-17(23,12-19)16(22)15(21)14(13)20/h13-16,18-23H,2-12H2,1H3/t13-,14-,15+,16-,17-/m0/s1

AuxInfo 1/0/N:7,9,10,11,12,13,14,15,16,17,1,8,2,3,4,5,6,18,23,19,20,21,22,24/rA:59cCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;;s6;;s9;s9;s10;s11;s12;s13;s14;s15;s2s16;s3;s4;s5;s6;s8;s7s17;s1;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-12.292,-3.0792,0;-1.1275,3.3488,0;-6.3852,-2.0259,0;-5.4007,-1.8503,0;-7.3697,-2.2014,0;-4.4163,-1.6748,0;-8.3541,-2.377,0;-3.4318,-1.4992,0;-9.3386,-2.5525,0;-2.4473,-1.3237,0;-10.3231,-2.7281,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.4725,3.1448,0;.6443,2.7752,0;-1.7718,4.1135,0;-11.3076,-2.9036,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-12.3798,-2.587,0;-12.2042,-3.5714,0;-12.7843,-3.167,0;-1.5099,3.0266,0;-.7451,3.6709,0;-6.473,-1.5336,0;-6.2974,-2.5181,0;-5.313,-2.3426,0;-5.4885,-1.3581,0;-7.4574,-1.7092,0;-7.2819,-2.6937,0;-4.3285,-2.167,0;-4.504,-1.1825,0;-8.4419,-1.8848,0;-8.2664,-2.8692,0;-3.344,-1.9915,0;-3.5196,-1.007,0;-9.4264,-2.0603,0;-9.2508,-3.0448,0;-2.3595,-1.8159,0;-2.5351,-.8314,0;-10.4109,-2.2359,0;-10.2353,-3.2203,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.9652,3.2297,0;.4742,3.2454,0;-2.264,4.0257,0;

Duplicates CHEMBL5186186_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186186_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186186_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186186_p0.sdf

Formula	C₁₇H₃₅NO₆
MW	349.47
InChIKey	OJZIBLPPMMRULX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	17
Unbranched_Chain	12
Chiral_Centers	5
ONatoms	7
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	0.09
logP	-0.0776
PSA	122.41
MR	91.4527
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.08755
PM7_Total_Energy_ev	-4519.12141
PM7_Electronic_Energy_ev	-34505.19801
PM7_Dipole_Debye	6.481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	1.816
PM7_COSMO_Area_square_ang	409.29
PM7_COSMO_Volue_cubic_ang	456.47
PM7_Electron_Affinity_ev	-1.816
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	10.751
PM7_Global_Hardness_ev	5.3755
PM7_Global_Softness_ev	0.18602920658543393
PM7_Chemical_Potential_ev	-3.5595
PM7_Electronigativity_ev	3.5595
PM7_Back_Donation_Energy_ev	-1.343875
PM7_Electrophilicity_ev	1.1784987675565064
OPENEYE_Name	(1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-(9-methoxynonylamino)cyclohexane-1,2,3,4-tetrol
SMILES	C1C(C(C(C(C1(CO)O)O)O)O)NCCCCCCCCCOC
Canonical_SMILES	COCCCCCCCCCN[C@H]1C[C@](O)(CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C17H35NO6/c1-24-10-8-6-4-2-3-5-7-9-18-13-11-17(23,12-19)16(22)15(21)14(13)20/h13-16,18-23H,2-12H2,1H3
InChI_3D	1S/C17H35NO6/c1-24-10-8-6-4-2-3-5-7-9-18-13-11-17(23,12-19)16(22)15(21)14(13)20/h13-16,18-23H,2-12H2,1H3/t13-,14-,15+,16-,17-/m0/s1
AuxInfo	1/0/N:7,9,10,11,12,13,14,15,16,17,1,8,2,3,4,5,6,18,23,19,20,21,22,24/rA:59cCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;;s6;;s9;s9;s10;s11;s12;s13;s14;s15;s2s16;s3;s4;s5;s6;s8;s7s17;s1;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-12.292,-3.0792,0;-1.1275,3.3488,0;-6.3852,-2.0259,0;-5.4007,-1.8503,0;-7.3697,-2.2014,0;-4.4163,-1.6748,0;-8.3541,-2.377,0;-3.4318,-1.4992,0;-9.3386,-2.5525,0;-2.4473,-1.3237,0;-10.3231,-2.7281,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.4725,3.1448,0;.6443,2.7752,0;-1.7718,4.1135,0;-11.3076,-2.9036,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-12.3798,-2.587,0;-12.2042,-3.5714,0;-12.7843,-3.167,0;-1.5099,3.0266,0;-.7451,3.6709,0;-6.473,-1.5336,0;-6.2974,-2.5181,0;-5.313,-2.3426,0;-5.4885,-1.3581,0;-7.4574,-1.7092,0;-7.2819,-2.6937,0;-4.3285,-2.167,0;-4.504,-1.1825,0;-8.4419,-1.8848,0;-8.2664,-2.8692,0;-3.344,-1.9915,0;-3.5196,-1.007,0;-9.4264,-2.0603,0;-9.2508,-3.0448,0;-2.3595,-1.8159,0;-2.5351,-.8314,0;-10.4109,-2.2359,0;-10.2353,-3.2203,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.9652,3.2297,0;.4742,3.2454,0;-2.264,4.0257,0;
Duplicates	CHEMBL5186186_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186186_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186186_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186186_p0.sdf